2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid

C13H18N2O4S — CID 120547636

IUPAC2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
SMILESO=C(CCc1nccs1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C13H18N2O4S/c16-10(3-4-11-14-5-7-20-11)15-12(13(17)18)9-2-1-6-19-8-9/h5,7,9,12H,1-4,6,8H2,(H,15,16)(H,17,18)
InChIKeyCAYDQRPQHPULEC-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.07
Rot. Bonds6

About 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid

2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid (PubChem CID 120547636) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
PubChem CID120547636
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
SMILESO=C(CCc1nccs1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C13H18N2O4S/c16-10(3-4-11-14-5-7-20-11)15-12(13(17)18)9-2-1-6-19-8-9/h5,7,9,12H,1-4,6,8H2,(H,15,16)(H,17,18)
InChIKeyCAYDQRPQHPULEC-UHFFFAOYSA-N
XLogP1.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547799
2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
CID 120549023
2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 120547564
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
CID 120549036
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-(oxan-3-yl)-2-[(2-quinolin-8-ylacetyl)amino]acetic acid
CID 120549107
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120547450
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid (CID 120547636) is 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid is O=C(CCc1nccs1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid?
The InChIKey is CAYDQRPQHPULEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-10(3-4-11-14-5-7-20-11)15-12(13(17)18)9-2-1-6-19-8-9/h5,7,9,12H,1-4,6,8H2,(H,15,16)(H,17,18).
What are the key properties of 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid?
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid is sourced from PubChem (CID 120547636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).